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All results from a given calculation for C2Br4 (tetrabromoethene)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-10315.874315
Energy at 298.15K 
HF Energy-10315.473425
Nuclear repulsion energy1441.173158
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1620 1586        
2 Ag 248 243        
3 Ag 147 143        
4 Au 59 57        
5 B1u 608 595        
6 B1u 186 183        
7 B2g 584 572        
8 B2u 752 736        
9 B2u 123 120        
10 B3g 898 879        
11 B3g 218 213        
12 B3u 267 261        

Unscaled Zero Point Vibrational Energy (zpe) 2853.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2793.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/3-21G
ABC
0.02010 0.01765 0.00940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
Br3 0.000 1.630 1.730
Br4 0.000 -1.630 1.730
Br5 0.000 -1.630 -1.730
Br6 0.000 1.630 -1.730

Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C11.33621.94541.94542.89962.8996
C21.33622.89962.89961.94541.9454
Br31.94542.89963.26034.75383.4597
Br41.94542.89963.26033.45974.7538
Br52.89961.94544.75383.45973.2603
Br62.89961.94543.45974.75383.2603

picture of tetrabromoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Br5 123.076 C1 C2 Br6 123.076
C2 C1 Br3 123.076 C2 C1 Br4 123.076
Br3 C1 Br4 113.847 Br5 C2 Br6 113.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability